GENERAL INFO

Title: 000014432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1257.18009511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 0.0709 3.5070 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6675 -138.8997 -143.9206 -9.2279 0.1722 -0.0692

JOB |

Energies

Energy Value Units
SCF Done: -1257.18010154 Eh
Zero-point correction 0.355444 Eh
Thermal correction to Energy 0.381003 Eh
Thermal correction to Enthalpy 0.381947 Eh
Thermal correction to Gibbs Free Energy 0.296394 Eh
Sum of electronic and zero-point Energies -1256.824657 Eh
Sum of electronic and thermal Energies -1256.799099 Eh
Sum of electronic and thermal Enthalpies -1256.798155 Eh
Sum of electronic and thermal Free Energies -1256.883707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 3.5080 0.0041 3.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4596 -142.6080 -140.1067 -0.0237 8.5899 0.0096

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